Journal of Siberian Federal University. Chemistry / Synthesis, Structure and IR Spectra Calculation by DFT of a Number of Magnesium (II) Compounds and Amino Acids

Full text (.pdf)
Issue
Journal of Siberian Federal University. Chemistry. 2024 17 (1)
Authors
Bespalov, Dmitrii V.; Golovanova, Olga A.
Contact information
Bespalov, Dmitrii V.: Dostoevsky Omsk State University Omsk, Russian Federation; ; Golovanova, Olga A.: Dostoevsky Omsk State University Omsk, Russian Federation
Keywords
density-functional theory; magnesium lysinate; magnesium isoleucinate; molecular modeling; IR spectrum; synthesis
Abstract

Synthesis of magnesium(II) complexes with lysine and isoleucine from aqueous solutions of magnesium chloride and respective amino acids was carried out. The content of amino acids in the synthesized compounds was determined by formol titration using the Searnsen method. The content of magnesium(II) ions was determined by complexometric titration. The IR spectra of the synthesized compounds were recorded in the range of 500–4000 cm ‑1. Structural dynamic models of magnesium lysinate and Magnesium isoleucinate complexes were simulated by the method density- functional theory (DFT, v B 3LYP) in the 6–31G and 3–21G basis sets. The molecular geometric parameters and frequencies of normal vibrations within the harmonic approximation in the IR spectra of the developed models were calculated. The calculated and experimental IR spectra of the synthesized compounds were compared in order to validate their structures. Data on coordination of compounds of magnesium ions with amino acids contributes to reliably establish the structure of their poorly studied complexes and can also allow to improve the methods for the synthesis of these complex compounds of predetermined composition and structure

Pages
74–84
EDN
SBBKJK
Paper at repository of SibFU
https://elib.sfu-kras.ru/handle/2311/152723